Gaussian 09 GINC-KIMIK2029 CBGUSER 000291928 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 312.23689999999976 0 1 AuxInfo=1/0/N:24,25,5,21,22,7,6,13,11,10,18,19,14,12,9,8,15,16,17,20,23,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:43OO1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s3s12;;s15;;s15s17;s16;s1s17s19;s15;s16;s2s4s17;s21;s22s24;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s18;s19;s21;s22;s4;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3428.inp" -scrdir="/scratch/" chk=000291928.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 17 18 19 19 21 21 22 22 24 24 25 20 43 23 4 14 23 40 6 7 26 27 8 28 29 9 30 31 9 10 11 12 32 13 33 13 14 34 35 16 18 21 19 22 18 20 23 36 20 37 24 38 25 39 25 41 42 1.3484 1.0361 1.2251 1.3743 1.3056 1.4179 1.0276 1.5501 1.5506 1.1019 1.1019 1.5023 1.1051 1.1051 1.5019 1.1047 1.1047 1.4179 1.3853 1.3879 1.4128 1.0921 1.4037 1.0868 1.4032 1.4773 1.0881 1.1008 1.429 1.4134 1.4386 1.4087 1.4403 1.3882 1.4394 1.483 1.0935 1.3929 1.0896 1.3662 1.0893 1.366 1.0894 1.4341 1.0883 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 4 3 3 23 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 12 16 16 18 15 15 19 18 18 20 15 15 17 16 16 20 1 1 17 15 15 24 16 16 25 2 2 4 21 21 25 22 22 24 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 43 14 23 40 40 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 10 10 8 11 11 12 32 32 13 33 33 13 14 14 12 34 34 12 35 35 18 21 21 19 22 22 20 23 23 17 36 36 20 37 37 17 19 19 24 38 38 25 39 39 4 17 17 25 41 41 24 42 42 113.6045 118.8721 118.1305 121.6243 120.2452 107.3934 110.7035 110.7034 110.7158 110.7158 106.6478 105.228 111.4694 111.4704 111.2309 111.2314 106.3153 105.198 111.3633 111.3624 111.2809 111.2807 106.4553 111.0598 128.0559 120.8844 111.1208 128.3454 120.5338 118.6645 121.263 120.0725 118.8514 121.0179 120.1307 120.3141 121.3679 118.318 120.7518 118.95 120.2981 119.0845 125.8582 115.0572 119.3813 119.0564 121.5623 119.4154 118.8072 121.7774 117.8588 124.4054 117.7358 121.8826 117.9012 120.2162 120.0486 120.8688 119.0826 123.266 115.3206 121.4134 120.6327 118.4004 120.9669 120.4549 118.1824 121.3627 121.7714 121.8564 116.3722 120.2822 121.2875 118.4303 120.7665 120.9939 118.2397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 43 43 14 14 4 4 3 3 40 40 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 28 28 29 29 5 5 30 30 31 31 6 6 10 10 6 6 9 9 7 7 8 8 8 8 32 32 9 9 33 33 10 10 14 14 10 10 13 13 18 18 21 21 16 16 21 21 16 16 18 18 15 15 22 22 15 15 19 19 20 20 23 23 18 18 23 23 18 18 20 20 16 16 37 37 15 15 38 38 16 16 39 39 21 21 41 41 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 20 20 4 4 14 14 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 18 18 18 18 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 25 17 19 23 40 12 35 2 17 2 17 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 32 12 32 13 33 13 33 13 14 13 14 12 34 12 34 11 34 11 34 3 35 3 35 19 22 19 22 17 36 17 36 24 38 24 38 20 37 20 37 25 39 25 39 15 36 15 36 1 19 1 19 2 4 2 4 1 17 1 17 25 41 25 41 24 42 24 42 22 42 22 42 0.0008 -179.9992 179.9882 -0.0063 179.9981 -0.0016 -0.0163 179.9832 179.9782 -0.0223 0.0023 -120.6849 120.6906 -120.9727 118.3401 -0.2844 120.9772 0.2899 -118.3345 -0.0021 -120.6728 120.6678 120.9651 0.2944 -118.365 -120.9692 118.3602 -0.2993 -0.0016 179.9978 120.8422 -59.1584 -120.8469 59.1526 0.0012 -179.9981 120.726 -59.2732 -120.7224 59.2783 0.0003 179.9996 -179.9992 0.0001 -179.9998 -0.0001 -0.0004 179.9993 179.9994 -0.0006 0.0002 -179.9997 0.0004 -179.9998 -179.9993 0.0005 -0.0002 179.9999 179.9997 -0.0002 -0.0001 179.9998 -179.9999 0.0 0.0031 -179.9972 -179.997 0.0027 0.0006 -179.9985 -179.9986 0.0023 -0.0011 179.9988 179.9981 -0.002 -0.0009 179.9987 179.9999 -0.0005 -0.0019 179.9979 179.9972 -0.003 -0.0014 179.9984 179.9995 -0.0007 0.0026 -179.9973 -179.9956 0.0045 179.9962 -0.0039 -0.0055 179.9945 -179.9888 0.0116 0.0129 -179.9866 -179.9965 0.0036 0.0038 -179.9962 -0.0013 179.998 179.9991 -0.0016 -0.0008 179.9987 179.9994 -0.0011 0.0022 -179.9973 -179.9971 0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 249 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 12781 LenP2D= 39782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.69D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00170 0.00585 0.01045 0.01088 0.01281 0.01377 0.01516 0.01561 0.01630 0.01649 0.01685 0.01718 0.01723 0.01779 0.01903 0.01928 0.01970 0.01998 0.02008 0.02028 0.02047 0.02059 0.02080 0.02085 0.02097 0.02106 0.02146 0.02151 0.02176 0.02306 0.02416 0.03000 0.03119 0.03467 0.04393 0.04968 0.05297 0.05861 0.05923 0.06941 0.07268 0.08110 0.08186 0.09274 0.10928 0.11412 0.14355 0.15676 0.15809 0.15989 0.15999 0.16000 0.16000 0.16003 0.16005 0.16034 0.16195 0.17833 0.20878 0.21501 0.21840 0.22003 0.22331 0.22453 0.22535 0.23144 0.23312 0.23529 0.23893 0.24260 0.24617 0.24702 0.25039 0.25485 0.26226 0.26678 0.28907 0.30097 0.30515 0.31852 0.33066 0.33127 0.33161 0.33215 0.33405 0.33478 0.33545 0.33867 0.34403 0.34584 0.34749 0.34816 0.34883 0.34895 0.35003 0.35021 0.35115 0.35272 0.36538 0.37622 0.37847 0.38021 0.38954 0.40756 0.41019 0.41348 0.41451 0.42620 0.43289 0.43683 0.44143 0.44561 0.45888 0.46448 0.47172 0.48265 0.49590 0.51189 0.53398 0.65377 0.69158 0.76235 18.79537 RFO step: Lambda=-2.48957317D-08. 1 2 3 0.00120135 0.00000126 0.00000000 0.00000064 0.00000057 0.00000057 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 2.60462 1.94761 2.42675 2.61965 2.49125 2.62974 1.94540 2.95029 2.95065 2.08982 2.08546 2.87934 2.09581 2.08680 2.87673 2.08793 2.09693 2.69419 2.64829 2.66245 2.69832 2.06941 2.67079 2.07103 2.68984 2.76937 2.07418 2.09917 2.74655 2.69008 2.71513 2.68809 2.71689 2.66078 2.75740 2.81759 2.07551 2.64966 2.06807 2.63451 2.07330 2.63564 2.07112 2.71263 2.06944 2.07052 1.87224 2.03637 2.10254 2.09791 2.08244 1.83202 1.90802 1.96775 1.90709 1.96712 1.88090 1.80130 1.93226 1.97062 1.92009 1.97382 1.86656 1.80040 1.97070 1.93171 1.97588 1.91990 1.86605 1.92156 2.25293 2.10859 1.92468 2.25836 2.10004 2.08102 2.13084 2.07131 2.07895 2.10762 2.09659 2.08820 2.11932 2.07566 2.10954 2.09092 2.08272 2.11509 2.13360 2.03450 2.07053 2.08265 2.13001 2.08095 2.06870 2.13350 2.06697 2.16634 2.04986 2.13435 2.03629 2.11240 2.11941 2.10557 2.05818 2.12326 2.06603 2.09390 2.10710 2.07665 2.09943 2.10758 2.07362 2.10198 2.11428 2.11560 2.05322 2.09451 2.10134 2.08734 2.10583 2.09437 2.08299 -0.03643 3.10398 -3.11674 -0.00178 -3.13910 0.00286 0.04562 -3.11000 -3.06957 0.05799 0.47990 -1.57402 2.61701 -1.56405 2.66522 0.57306 2.62749 0.57358 -1.51858 -0.48001 -2.61908 1.57293 1.56458 -0.57449 -2.66566 -2.62801 1.51610 -0.57507 -0.30380 2.85350 1.75863 -1.36725 -2.43877 0.71853 0.30474 -2.85232 2.44035 -0.71672 -1.75649 1.36963 -0.00067 -3.12841 3.12672 -0.00102 3.13008 -0.01766 0.00567 3.14111 -3.12878 0.01916 -0.00400 -3.13924 -0.00530 3.13558 -3.14096 -0.00007 0.00433 -3.13299 3.13961 0.00229 0.00032 3.13766 -3.14059 -0.00325 -0.00121 3.14004 3.13968 -0.00225 -0.01081 3.13917 3.12936 -0.00385 -0.00080 3.12259 -3.14093 -0.01754 0.00346 -3.13865 -3.13961 0.00147 0.00398 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-0.00008 -0.00007 -0.00003 -0.00016 -0.00013 -0.00029 -0.00056 -0.00018 -0.00045 0.00041 0.00041 0.00031 0.00031 -0.00128 -0.00147 -0.00117 -0.00137 -0.00025 -0.00025 -0.00012 -0.00012 0.00000 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00004 -0.00003 0.00004 0.00003 0.00002 0.00001 0.00006 -0.00001 0.00001 -0.00004 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00009 0.00000 -0.00002 0.00003 -0.00016 -0.00001 0.00007 0.00002 0.00005 0.00002 -0.00012 0.00001 0.00001 0.00011 0.00001 -0.00002 -0.00012 0.00009 -0.00010 0.00013 -0.00002 0.00001 -0.00004 0.00003 0.00001 -0.00007 0.00007 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00004 0.00004 0.00000 0.00003 -0.00006 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00004 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00030 0.00033 -0.00035 0.00005 -0.00073 0.00028 -0.00057 -0.00038 -0.00097 -0.00078 0.00077 0.00069 0.00071 0.00083 0.00076 0.00077 0.00076 0.00069 0.00071 -0.00084 -0.00098 -0.00098 -0.00092 -0.00106 -0.00106 -0.00084 -0.00098 -0.00098 -0.00041 -0.00050 -0.00041 -0.00050 -0.00035 -0.00044 0.00061 0.00065 0.00072 0.00076 0.00080 0.00084 -0.00013 -0.00016 -0.00004 -0.00008 0.00015 0.00014 0.00005 0.00004 0.00001 0.00000 0.00005 0.00004 0.00000 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00002 -0.00005 -0.00003 -0.00006 0.00124 0.00028 0.00125 0.00030 0.00017 0.00009 0.00017 0.00009 0.00001 0.00026 0.00001 0.00027 -0.00006 -0.00006 -0.00007 -0.00007 -0.00006 -0.00018 0.00003 -0.00009 -0.00005 -0.00003 -0.00014 -0.00012 -0.00030 -0.00056 -0.00033 -0.00060 0.00044 0.00041 0.00047 0.00044 -0.00121 -0.00140 -0.00125 -0.00143 -0.00027 -0.00024 -0.00015 -0.00012 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00002 0.00001 2.60468 1.94761 2.42675 2.61961 2.49125 2.62975 1.94539 2.95031 2.95063 2.08980 2.08548 2.87932 2.09580 2.08683 2.87671 2.08793 2.09693 2.69421 2.64829 2.66244 2.69834 2.06941 2.67081 2.07103 2.68984 2.76937 2.07419 2.09918 2.74654 2.69007 2.71514 2.68808 2.71690 2.66079 2.75742 2.81762 2.07552 2.64965 2.06807 2.63451 2.07330 2.63564 2.07112 2.71265 2.06944 2.07053 1.87212 2.03646 2.10254 2.09789 2.08247 1.83186 1.90802 1.96781 1.90711 1.96717 1.88092 1.80119 1.93227 1.97063 1.92020 1.97384 1.86654 1.80028 1.97080 1.93161 1.97602 1.91987 1.86606 1.92152 2.25296 2.10861 1.92462 2.25843 2.10004 2.08101 2.13087 2.07129 2.07894 2.10764 2.09658 2.08820 2.11930 2.07568 2.10955 2.09089 2.08274 2.11511 2.13357 2.03450 2.07052 2.08265 2.13002 2.08095 2.06871 2.13349 2.06693 2.16638 2.04986 2.13438 2.03623 2.11243 2.11941 2.10555 2.05820 2.12327 2.06599 2.09392 2.10709 2.07664 2.09945 2.10757 2.07361 2.10200 2.11423 2.11560 2.05327 2.09452 2.10136 2.08731 2.10583 2.09439 2.08297 -0.03613 3.10431 -3.11709 -0.00173 -3.13983 0.00314 0.04505 -3.11038 -3.07054 0.05721 0.48066 -1.57332 2.61772 -1.56322 2.66598 0.57383 2.62826 0.57427 -1.51787 -0.48085 -2.62006 1.57195 1.56366 -0.57555 -2.66672 -2.62885 1.51512 -0.57605 -0.30421 2.85300 1.75823 -1.36775 -2.43912 0.71809 0.30535 -2.85168 2.44107 -0.71596 -1.75568 1.37048 -0.00079 -3.12857 3.12668 -0.00109 3.13024 -0.01752 0.00572 3.14115 -3.12877 0.01916 -0.00395 -3.13920 -0.00530 3.13559 -3.14095 -0.00005 0.00433 -3.13297 3.13962 0.00232 0.00029 3.13761 -3.14062 -0.00331 0.00003 3.14033 3.14093 -0.00196 -0.01064 3.13926 3.12953 -0.00376 -0.00079 3.12285 -3.14091 -0.01727 0.00340 -3.13871 -3.13967 0.00140 0.00392 -3.12903 3.13689 0.00394 0.00181 -3.14139 -3.13121 0.00877 0.01828 -3.10459 -3.12858 0.03173 3.11561 -0.02481 -0.02106 3.12170 -3.04805 0.10740 0.08832 -3.03942 -3.12653 0.01393 0.00664 -3.13608 -0.00099 3.14070 3.14112 -0.00037 0.00059 3.14131 -3.13936 0.00136 -0.00104 3.14142 3.14045 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.006791 0.001201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.929763e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 15 15 15 16 16 17 17 17 18 19 19 21 21 22 22 24 24 25 20 43 23 4 14 23 40 6 7 26 27 8 28 29 9 30 31 9 10 11 12 32 13 33 13 14 34 35 16 18 21 19 22 18 20 23 36 20 37 24 38 25 39 25 41 42 1.3783 1.0306 1.2842 1.3863 1.3183 1.3916 1.0295 1.5612 1.5614 1.1059 1.1036 1.5237 1.1091 1.1043 1.5223 1.1049 1.1096 1.4257 1.4014 1.4089 1.4279 1.0951 1.4133 1.0959 1.4234 1.4655 1.0976 1.1108 1.4534 1.4235 1.4368 1.4225 1.4377 1.408 1.4592 1.491 1.0983 1.4021 1.0944 1.3941 1.0971 1.3947 1.096 1.4355 1.0951 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 20 4 3 3 23 6 6 6 7 7 26 5 5 5 8 8 28 5 5 5 9 9 30 6 6 9 7 7 8 8 8 12 9 9 13 10 10 13 11 11 12 3 3 12 16 16 18 15 15 19 18 18 20 15 15 17 16 16 20 1 1 17 15 15 24 16 16 25 2 2 4 21 21 25 22 22 24 1 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 43 14 23 40 40 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 9 10 10 8 11 11 12 32 32 13 33 33 13 14 14 12 34 34 12 35 35 18 21 21 19 22 22 20 23 23 17 36 36 20 37 37 17 19 19 24 38 38 25 39 39 4 17 17 25 41 41 24 42 42 107.2714 116.6754 120.4667 120.2011 119.3148 104.9672 109.3218 112.7436 109.268 112.7075 107.7675 103.2071 110.7103 112.9084 110.0131 113.0917 106.9461 103.1552 112.9131 110.679 113.2098 110.0021 106.9167 110.0973 129.0832 120.8135 110.2762 129.3947 120.3233 119.2336 122.0883 118.6771 119.1153 120.7577 120.126 119.6452 121.428 118.9268 120.8678 119.8006 119.3311 121.1857 122.2462 116.5682 118.6324 119.327 122.0406 119.2298 118.5277 122.2407 118.4289 124.1219 117.4485 122.2891 116.6707 121.0318 121.433 120.6403 117.9249 121.6537 118.3746 119.9717 120.728 118.9833 120.2887 120.7554 118.8098 120.4347 121.1393 121.2148 117.641 120.0064 120.3979 119.5957 120.6551 119.9984 119.3465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 43 43 14 14 4 4 3 3 40 40 7 7 7 26 26 26 27 27 27 6 6 6 26 26 26 27 27 27 5 5 28 28 29 29 5 5 30 30 31 31 6 6 10 10 6 6 9 9 7 7 8 8 8 8 32 32 9 9 33 33 10 10 14 14 10 10 13 13 18 18 21 21 16 16 21 21 16 16 18 18 15 15 22 22 15 15 19 19 20 20 23 23 18 18 23 23 18 18 20 20 16 16 37 37 15 15 38 38 16 16 39 39 21 21 41 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 20 20 4 4 14 14 23 23 23 23 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 19 19 19 19 22 22 22 22 18 18 18 18 20 20 20 20 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 25 25 25 17 19 23 40 12 35 2 17 2 17 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 9 10 9 10 9 10 8 11 8 11 8 11 7 11 7 11 12 32 12 32 13 33 13 33 13 14 13 14 12 34 12 34 11 34 11 34 3 35 3 35 19 22 19 22 17 36 17 36 24 38 24 38 20 37 20 37 25 39 25 39 15 36 15 36 1 19 1 19 2 4 2 4 1 17 1 17 25 41 25 41 24 42 24 42 22 42 22 -2.0876 177.8447 -178.576 -0.1019 -179.8572 0.1637 2.6139 -178.1899 -175.8737 3.3226 27.4962 -90.1845 149.9438 -89.6136 152.7058 32.834 150.5442 32.8635 -87.0083 -27.5026 -150.0625 90.1223 89.6439 -32.916 -152.7312 -150.5738 86.8663 -32.9489 -17.4066 163.4937 100.7623 -78.3374 -139.7315 41.1688 17.4603 -163.4261 139.8216 -41.0649 -100.6393 78.4743 -0.0382 -179.2446 179.1481 -0.0583 179.3405 -1.012 0.3249 179.9724 -179.2659 1.0979 -0.2292 -179.8655 -0.3039 179.6556 -179.9635 -0.004 0.248 -179.5073 179.8866 0.1313 0.0181 179.7745 -179.9425 -0.186 -0.0691 179.9111 179.8906 -0.1291 -0.6195 179.861 179.2989 -0.2206 -0.0457 178.9113 -179.9618 -1.0048 0.1981 -179.8312 -179.8864 0.0843 0.228 -179.2697 179.7289 0.2312 0.1069 -179.9866 -179.3974 0.5091 1.0646 -177.8477 -179.2355 1.8522 178.4861 -1.4451 -1.2339 178.8349 -174.5707 6.2337 5.1319 -174.0638 -179.1218 0.8116 0.389 -179.6776 -0.0567 179.948 179.973 -0.0222 0.0344 179.984 -179.8705 0.079 -0.0618 179.9883 179.9335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:24,25,5,21,22,7,6,13,11,10,18,19,14,12,9,8,15,16,17,20,23,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:43OO1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s3s12;;s15;;s15s17;s16;s1s17s19;s15;s16;s2s4s17;s21;s22s24;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s18;s19;s21;s22;s4;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.569109 0.000000 5.142963 2.716222 0.000000 4.289336 2.310919 1.374292 0.000000 10.721159 8.254279 6.627374 7.999093 0.000000 9.190046 6.750567 5.334712 6.684666 1.550140 0.000000 11.072225 8.522822 6.479353 7.837504 1.550617 2.498883 0.000000 8.664331 6.118846 4.231126 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16.449873 17.257048 15.283182 14.923770 16.692909 16.568931 12.132815 14.629611 12.152197 9.909697 5.953761 4.857328 4.345993 2.497713 7.815615 2.513287 0.000000 1.030633 1.599713 4.323138 3.637577 9.941533 8.461546 10.289489 7.872052 9.039628 6.586943 9.100464 6.655134 8.001471 5.619695 4.670102 4.413489 2.463905 3.859644 3.231509 1.950751 6.089200 5.708681 2.281908 7.042807 6.875498 10.143615 10.675099 8.501922 8.061553 11.116727 10.733475 5.690374 10.112372 8.303198 6.147142 4.603218 3.580980 6.565459 5.932265 4.360583 8.096033 7.842417 0.000000 0.6751580 0.0652565 0.0596764 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 261 261 262 262 262 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 12714 LenP2D= 39532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.89D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1069.15841616811 -1069.09314336832 0.065272799788 -1069.43415368726 -0.341010318941 -1069.50256271518 -0.068409027918 -1069.57436004070 -0.071797325520 -1069.58093060762 -0.006570566917 -1069.58172895399 -0.000798346371 -1069.58180441279 -0.000075458802 -1069.58182362051 -0.000019207719 -1069.58196708513 -0.000143464618 -1069.58196548001 0.000001605115 -1069.58196779514 -0.000002315132 -1069.58196778627 0.000000008875 -1069.58196784272 -0.000000056449 -1069.58196784543 -0.000000002715 -1069.58196784558 -0.000000000147 -1069.58196784559 -0.000000000006 -1069.58196784561 -0.000000000029 -1069.58196785 18 1.065296386249e+03 -6.225578625453e+03 2.223296076689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.36764953e-01 1.83417449e+00 8.23208713e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025944252 -0.035066517 -0.001775311 -0.029553925 -0.064611916 -0.003172861 0.004255461 -0.004122493 -0.000156048 0.007395263 -0.009873186 -0.000420585 -0.008315475 -0.005872863 -0.000356104 0.001296495 -0.009967740 -0.000453413 -0.008514144 0.003985301 0.000145045 -0.006768925 0.001511722 0.000028298 -0.003650147 -0.009682608 -0.000455376 0.006119738 -0.006297216 -0.000255835 0.002876473 0.009965328 0.000468492 0.020728474 0.000867678 0.000169844 -0.004592142 0.008419612 0.000374327 -0.018187182 -0.000778826 -0.000131437 -0.002141234 0.015891990 0.000745756 0.012882155 -0.005603756 -0.000195899 -0.004417505 -0.004087518 -0.000243799 0.000755094 0.010390039 0.000489700 0.003538509 0.003820120 0.000205768 0.003486448 0.002130149 0.000101667 -0.019898850 -0.004304496 -0.000315058 -0.010801102 -0.017772257 -0.000894668 0.019028657 0.067010708 0.003242822 0.019902092 0.003447476 0.000265688 0.010272369 0.018331835 0.000926766 -0.000967670 -0.000655588 0.000695651 -0.000955250 -0.000585722 -0.000764619 0.000836348 -0.000968902 -0.000429828 0.000857769 -0.000965963 0.000358685 -0.001032368 0.001403107 0.000756589 -0.001037808 0.001458635 -0.000637224 0.002945741 0.000159101 0.000015663 -0.003702275 0.004983721 0.000212320 0.004229907 0.005112954 0.000271360 0.006692739 0.003483794 0.000178298 0.001231947 0.003738435 0.000179582 0.000114783 -0.002880995 -0.000134174 -0.002699969 0.004482044 0.000196111 0.003063977 -0.003241048 -0.000127914 -0.000692539 0.000334391 0.000007170 0.000877890 0.004791239 0.000237082 0.003727960 -0.000751278 -0.000017505 0.016756474 0.012371510 0.000664975 0.067010708 0.011327381 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1069.59676214151 -1069.59676880905 -0.000006667543 -1069.59676875540 0.000000053650 -1069.59676883115 -0.000000075755 -1069.59676883856 -0.000000007403 -1069.59676883983 -0.000000001276 -1069.59676883997 -0.000000000136 -1069.59676883999 -0.000000000020 -1069.59676884 8 1.064329973878e+03 -6.192436421915e+03 2.207153892960e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=854289625. IVT= 267456 IEndB= 267456 NGot= 939524096 MDV= 97054280 LenX= 97054280 LenY= 96972043 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.766929 -18.760285 -14.081004 -14.051847 -10.027070 -9.974573 -9.955707 -9.938019 -9.932247 -9.927609 -9.925810 -9.925790 -9.916419 -9.916407 -9.916198 -9.915006 -9.913466 -9.912621 -9.912043 -9.911014 -9.906408 -9.905451 -9.903556 -9.901993 -9.901396 -0.986459 -0.956499 -0.929366 -0.811475 -0.802237 -0.791387 -0.755313 -0.742190 -0.712956 -0.694954 -0.685995 -0.666595 -0.659189 -0.634405 -0.609049 -0.589043 -0.567835 -0.564481 -0.558147 -0.547904 -0.525989 -0.519542 -0.495609 -0.492052 -0.477429 -0.463735 -0.454836 -0.429190 -0.426927 -0.416379 -0.413307 -0.409497 -0.405696 -0.402550 -0.392023 -0.380611 -0.379976 -0.377551 -0.370733 -0.369523 -0.362520 -0.353557 -0.347862 -0.332551 -0.321607 -0.319739 -0.317553 -0.314270 -0.308114 -0.305594 -0.297605 -0.296222 -0.292476 -0.280044 -0.256613 -0.251515 -0.246353 -0.226061 -0.224537 -0.223107 -0.199648 -0.186468 -0.104982 -0.080382 -0.051693 -0.041531 -0.025064 -0.007755 0.002734 0.023010 0.062769 0.068787 0.080838 0.088134 0.092963 0.094569 0.097920 0.108375 0.111780 0.118296 0.122545 0.126183 0.128943 0.132352 0.135573 0.141856 0.145105 0.153423 0.155419 0.166415 0.167381 0.176027 0.188458 0.190850 0.200587 0.204893 0.208340 0.209404 0.217115 0.221398 0.226885 0.229285 0.236043 0.239251 0.245300 0.247824 0.254438 0.256410 0.256597 0.268117 0.272569 0.274612 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77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 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0.000001150 -0.000002025 -0.000000177 0.000000382 -0.000000339 -0.000003629 0.000001855 -0.000004087 -0.000002435 0.000008799 0.000003673 0.000000089 0.000001917 0.000001218 0.000001676 0.000002953 0.000025371 0.000021132 -0.000011337 312.23689999999976 AuxInfo=1/0/N:24,25,5,21,22,7,6,13,11,10,18,19,14,12,9,8,15,16,17,20,23,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:43OO1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s3s12;;s15;;s15s17;s16;s1s17s19;s15;s16;s2s4s17;s21;s22s24;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s18;s19;s21;s22;s4;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000291928 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C21H18N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.23689999999976 0 1 AuxInfo=1/0/N:24,25,5,21,22,7,6,13,11,10,18,19,14,12,9,8,15,16,17,20,23,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:43OO1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s3s12;;s15;;s15s17;s16;s1s17s19;s15;s16;s2s4s17;s21;s22s24;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s18;s19;s21;s22;s4;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4636.inp" -scrdir="/scratch/" chk=000291928-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291928 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000022 0.079123 0.024277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.701200e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1851.3557516971 286 672 286 87 87 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:24,25,5,21,22,7,6,13,11,10,18,19,14,12,9,8,15,16,17,20,23,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:43OO1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s3s12;;s15;;s15s17;s16;s1s17s19;s15;s16;s2s4s17;s21;s22s24;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s18;s19;s21;s22;s4;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.533941 0.000000 5.140213 2.760711 0.000000 4.261137 2.331073 1.386259 0.000000 10.958204 8.479251 6.659856 8.043408 0.000000 9.483314 7.034220 5.428512 6.803839 1.561228 0.000000 11.273225 8.748330 6.557806 7.913653 1.561416 2.476815 0.000000 8.859210 6.336477 4.293198 5.676875 2.417854 1.523680 2.419563 0.000000 9.994499 7.465701 5.122030 6.453309 2.416061 2.418083 1.522299 1.425706 0.000000 7.551463 5.020543 2.894084 4.279288 3.781964 2.641586 3.749615 1.401417 2.458362 0.000000 9.987771 7.504811 4.890672 6.087420 3.788616 3.753048 2.650437 2.458850 1.408906 2.854930 0.000000 7.527038 5.060771 2.426188 3.674163 4.784123 3.906192 4.336035 2.440772 2.829160 1.427889 2.467351 0.000000 8.835047 6.417252 3.698710 4.787989 4.773853 4.324549 3.897913 2.816400 2.433154 2.464866 1.413321 1.423403 0.000000 6.398867 4.073734 1.318311 2.302289 6.177545 5.161298 5.800996 3.793638 4.294188 2.523636 3.793868 1.465486 2.488305 0.000000 4.242147 4.899267 5.736628 4.352030 12.377820 11.140960 12.199223 10.018539 10.706007 8.625261 10.134522 7.880036 8.740850 6.420424 0.000000 3.704262 5.108968 6.556859 5.198212 13.157932 11.835118 13.109937 10.834953 11.650386 9.433873 11.202397 8.852706 9.836743 7.422838 1.453414 0.000000 2.477841 2.420083 3.753672 2.466746 10.299119 8.962746 10.304896 7.991666 8.875461 6.593621 8.554089 6.131158 7.247056 4.766681 2.479999 2.873411 0.000000 3.735321 3.714136 4.313767 2.930119 10.955249 9.720205 10.790245 8.596364 9.303537 7.202360 8.777141 6.482275 7.397358 5.029803 1.423530 2.474209 1.408024 0.000000 2.388007 4.239630 6.192357 4.940050 12.609096 11.212415 12.708137 10.354185 11.306219 8.969421 11.025140 8.592866 9.720768 7.240550 2.480920 1.422474 2.477767 2.830209 0.000000 1.378304 2.837961 4.931280 3.776723 11.240007 9.828692 11.384119 9.009913 10.009663 7.636704 9.810076 7.353882 8.550555 6.063179 2.864322 2.463679 1.459154 2.463300 1.402142 0.000000 5.678258 6.192385 6.613022 5.264901 13.175009 12.030008 12.860931 10.806082 11.345043 9.441683 10.620995 8.532098 9.209601 7.074673 1.436784 2.494469 3.798803 2.502186 3.788438 4.300805 0.000000 4.892258 6.521788 7.971441 6.602112 14.586481 13.270910 14.514960 12.257256 13.045022 10.855931 12.550358 10.234557 11.169234 8.790991 2.485028 1.437718 4.310649 3.778613 2.504498 3.788156 2.843796 0.000000 2.873784 1.284178 2.411332 1.391597 8.835086 7.479555 8.895282 6.548698 7.499766 5.158856 7.297227 4.836395 6.062573 3.585186 3.869282 4.362489 1.491005 2.561432 3.813740 2.521493 5.063585 5.800128 0.000000 6.476258 7.359687 7.981649 6.620329 14.562637 13.404220 14.254592 12.193832 12.738365 10.825038 12.003718 9.925157 10.591662 8.466909 2.460672 2.861832 4.940667 3.770888 4.283952 5.138693 1.394124 2.459145 6.306335 0.000000 6.139326 7.497519 8.581352 7.195854 15.223001 13.979115 15.031494 12.864265 13.531498 11.471069 12.906248 10.703248 11.500681 9.239396 2.846150 2.462338 5.143661 4.269365 3.772930 4.925950 2.450661 1.394720 6.614428 1.435465 0.000000 11.154315 8.689799 6.903653 8.260052 1.105884 2.191561 2.191029 2.906097 2.904060 4.140001 4.145281 5.094014 5.083837 6.438873 12.528083 13.315942 10.480819 11.116134 12.781588 11.423907 13.307537 14.735941 9.037874 14.689504 15.358807 0.000000 11.700094 9.264832 7.586288 8.971004 1.103578 2.233275 2.232995 3.364865 3.362973 4.714850 4.722144 5.773640 5.763462 7.157830 13.317617 14.051072 11.181288 11.894327 13.445110 12.061951 14.152116 15.484992 9.702390 15.536274 16.161602 1.784854 0.000000 9.519352 7.142898 5.718855 7.063419 2.211809 1.109057 2.985913 2.169852 3.021051 3.094675 4.299068 4.358772 4.830147 5.537468 11.375299 12.006291 9.145010 9.966249 11.325467 9.937811 12.311621 13.439946 7.662060 13.671570 14.193980 3.077140 2.450132 0.000000 9.089770 6.711931 5.437884 6.765067 2.235862 1.104287 3.420388 2.204741 3.299436 2.935798 4.553494 4.302383 4.944385 5.388436 11.021843 11.627724 8.766658 9.615957 10.924728 9.532170 11.982394 13.062514 7.285223 13.336952 13.835593 2.428016 2.794261 1.778595 0.000000 12.088627 9.555064 7.260981 8.584988 2.236547 3.421396 1.104887 3.302462 2.205424 4.553300 2.946661 4.957974 4.297664 6.406197 12.795575 13.768896 11.003338 11.401915 13.435826 12.135622 13.377698 15.157165 9.628773 14.768641 15.608979 2.427951 2.793498 4.037016 4.232205 0.000000 11.710899 9.214126 7.046662 8.387216 2.212017 2.985347 1.109646 3.021784 2.168943 4.294685 3.104326 4.840820 4.351332 6.280390 12.662079 13.563713 10.771048 11.260966 13.155682 11.835545 13.321970 14.963954 9.366863 14.709333 15.482274 3.077053 2.449767 3.102100 4.035956 1.779212 0.000000 6.685958 4.174197 2.566968 3.901838 4.337139 2.954832 4.608235 2.189451 3.463386 1.095087 3.949735 2.176879 3.448558 2.732937 8.209971 8.880325 6.008144 6.794604 8.283347 6.912226 9.158044 10.316132 4.526659 10.515999 11.040106 4.653316 5.175944 3.264762 2.908436 5.462548 5.130130 0.000000 10.975351 8.519166 5.847820 6.968147 4.327312 4.600223 2.944952 3.457053 2.182982 3.950865 1.095940 3.458812 2.180223 4.667565 10.855937 11.990708 9.426780 9.538418 11.900189 10.727760 11.231797 13.304145 8.232629 12.596616 13.574138 4.642162 5.165882 5.123885 5.452721 2.899039 3.257266 5.045626 0.000000 9.054814 6.762858 4.005052 4.846161 5.807197 5.420993 4.815060 3.913953 3.429206 3.456214 2.178104 2.182078 1.097610 2.689717 8.435879 9.632983 7.226813 7.167746 9.675327 8.606320 8.744497 10.902582 6.206617 10.101121 11.107052 6.078184 6.789562 5.907568 6.029734 5.077397 5.208471 4.347920 2.508877 0.000000 6.807415 4.703034 2.129459 2.550954 6.966233 6.086781 6.396462 4.639789 4.875221 3.495679 4.074389 2.199500 2.662787 1.110831 6.105557 7.259361 4.853462 4.799683 7.290973 6.254767 6.553413 8.554337 3.941142 7.937026 8.842800 7.210712 7.966009 6.479178 6.389477 6.888810 6.842366 3.829372 4.752711 2.388471 0.000000 4.653545 4.096252 3.947503 2.642357 10.486787 9.348719 10.197013 8.117702 8.687112 6.754120 8.037249 5.866096 6.635233 4.405752 2.153209 3.452805 2.187067 1.098314 3.927793 3.474016 2.689249 4.635795 2.826075 4.077707 4.877136 10.637176 11.463249 9.654546 9.329919 10.743117 10.675794 6.502841 8.727333 6.297026 3.989543 0.000000 2.581404 4.864509 7.074095 5.887229 13.333112 11.897726 13.516641 11.132821 12.151126 9.768231 11.945908 9.494114 10.671424 8.184492 3.481289 2.192679 3.459169 3.924269 1.094374 2.144966 4.682265 2.760888 4.665914 4.946304 4.148267 13.507653 14.128722 11.966874 11.553512 14.276662 13.954611 9.011420 12.850637 10.677629 8.302783 5.021975 0.000000 6.304518 6.404870 6.354602 5.088754 12.756409 11.699362 12.337046 10.398720 10.816149 9.074724 9.992002 8.047201 8.584736 6.621060 2.189916 3.484666 4.139374 2.734794 4.666960 4.939803 1.097143 3.940936 5.181803 2.165683 3.449945 12.880095 13.758639 12.026324 11.722009 12.792203 12.799415 8.913370 10.527082 8.025053 5.965136 2.458130 5.634881 0.000000 5.006303 6.962901 8.689913 7.350902 15.238634 13.876786 15.247416 12.941560 13.802073 11.543664 13.382201 11.018090 12.020060 9.597487 3.475780 2.187901 4.950695 4.657498 2.735551 4.132778 3.939781 1.095986 6.407563 3.455964 2.166810 15.392573 16.104720 14.006523 13.616204 15.926575 15.689891 10.929588 14.175296 11.812879 9.442490 5.595558 2.536846 5.036921 0.000000 4.818605 3.245622 2.101729 1.029459 8.603819 7.463900 8.310449 6.214733 6.806520 4.853647 6.233145 3.977421 4.852660 2.512545 3.916938 4.989424 2.622494 2.551184 5.017997 4.063257 4.603609 6.318190 2.097414 5.989042 6.728231 8.815368 9.566128 7.755908 7.515427 8.906653 8.767841 4.663069 7.001446 4.675624 2.287547 1.932211 6.049275 4.274546 7.174036 0.000000 7.557776 8.329724 8.729946 7.402093 15.224343 14.127174 14.832707 12.860684 13.311606 11.517275 12.489153 10.530460 11.081819 9.091740 3.456293 3.956797 5.918086 4.663631 5.379002 6.210432 2.165145 3.442897 7.224117 1.095098 2.193746 15.339967 16.218023 14.422875 14.104171 15.293547 15.284114 11.285916 13.007105 10.501675 8.459264 4.785053 6.023620 2.501599 4.350552 6.678227 0.000000 7.050405 8.544432 9.676840 8.291224 16.318389 15.073385 16.121749 13.959573 14.619728 12.566584 13.978266 11.791429 12.570275 10.326931 3.941743 3.455714 6.215438 5.365024 4.662809 5.902908 3.435502 2.161904 7.693441 2.191504 1.095674 16.449874 17.257048 15.283182 14.923770 16.692909 16.568931 12.132815 14.629612 12.152197 9.909697 5.953761 4.857328 4.345993 2.497712 7.815615 2.513288 0.000000 1.030634 1.599713 4.323138 3.637577 9.941533 8.461545 10.289488 7.872052 9.039628 6.586942 9.100464 6.655133 8.001471 5.619695 4.670102 4.413489 2.463904 3.859644 3.231510 1.950751 6.089200 5.708681 2.281907 7.042807 6.875498 10.143615 10.675098 8.501921 8.061553 11.116726 10.733474 5.690373 10.112372 8.303197 6.147141 4.603218 3.580980 6.565459 5.932265 4.360583 8.096034 7.842417 0.000000 C21H18N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.23689999999976 AuxInfo=1/0/N:24,25,5,21,22,7,6,13,11,10,18,19,14,12,9,8,15,16,17,20,23,3,4,1,2/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,25.1/rA:43OO1N2NCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s5;s6;s7s8;s8;s9;s10;s11s12;s3s12;;s15;;s15s17;s16;s1s17s19;s15;s16;s2s4s17;s21;s22s24;s5;s5;s6;s6;s7;s7;s10;s11;s13;s14;s18;s19;s21;s22;s4;s24;s25;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6751580 0.0652565 0.0596764 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 89832 LenC2= 12714 LenP2D= 39532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 2.89D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 262 262 262 262 262 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1069.18982645675 -1069.05426249006 0.135563966684 -1069.44399692229 -0.389734432232 -1069.51506981151 -0.071072889216 -1069.58510634559 -0.070036534075 -1069.59512160997 -0.010015264382 -1069.59640040187 -0.001278791900 -1069.59663947825 -0.000239076378 -1069.59669350797 -0.000054029727 -1069.59677440952 -0.000080901546 -1069.59677260816 0.000001801355 -1069.59677513106 -0.000002522895 -1069.59677507798 0.000000053078 -1069.59677515820 -0.000000080219 -1069.59677516246 -0.000000004263 -1069.59677516269 -0.000000000228 -1069.59677516274 -0.000000000050 -1069.59677516279 -0.000000000048 -1069.59677516 18 1.064329949606e+03 -6.192436291422e+03 2.207153814957e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=854290097. IVT= 267928 IEndB= 267928 NGot= 939524096 MDV= 97053808 LenX= 97053808 LenY= 96971571 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523376 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=854035109. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 41041 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.73D-14 1.00D-09 XBig12= 1.62D+03 2.70D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.73D-14 1.00D-09 XBig12= 3.62D+02 3.16D+00. 129 vectors produced by pass 2 Test12= 1.73D-14 1.00D-09 XBig12= 2.13D+00 9.02D-02. 129 vectors produced by pass 3 Test12= 1.73D-14 1.00D-09 XBig12= 8.84D-04 2.50D-03. 101 vectors produced by pass 4 Test12= 1.73D-14 1.00D-09 XBig12= 1.49D-07 3.52D-05. 16 vectors produced by pass 5 Test12= 1.73D-14 1.00D-09 XBig12= 2.09D-11 6.89D-07. 2 vectors produced by pass 6 Test12= 1.73D-14 1.00D-09 XBig12= 4.71D-15 6.14D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 635 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.120 10.524 275.636 -1.928 -1.112 107.430 922.723 6.882 665.460 -6.677 -5.944 168.792 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3996.600S 2018-04-10T16:07:34.000+02:00 -18.76693 -18.76029 -14.08101 -14.05185 -10.02707 -9.97457 -9.95571 -9.93802 -9.93225 -9.92761 -9.92581 -9.92579 -9.91642 -9.91641 -9.91620 -9.91500 -9.91346 -9.91262 -9.91204 -9.91102 -9.90641 -9.90545 -9.90356 -9.90200 -9.90140 -0.98646 -0.95650 -0.92937 -0.81147 -0.80224 -0.79139 -0.75531 -0.74219 -0.71296 -0.69495 -0.68600 -0.66660 -0.65919 -0.63440 -0.60905 -0.58904 -0.56783 -0.56448 -0.55815 -0.54790 -0.52599 -0.51954 -0.49561 -0.49205 -0.47743 -0.46373 -0.45484 -0.42919 -0.42693 -0.41638 -0.41331 -0.40950 -0.40570 -0.40255 -0.39202 -0.38061 -0.37998 -0.37755 -0.37073 -0.36952 -0.36252 -0.35356 -0.34786 -0.33255 -0.32161 -0.31974 -0.31755 -0.31427 -0.30811 -0.30559 -0.29761 -0.29622 -0.29248 -0.28004 -0.25661 -0.25152 -0.24635 -0.22606 -0.22454 -0.22311 -0.19965 -0.18647 -0.10498 -0.08038 -0.05169 -0.04153 -0.02507 -0.00776 0.00273 0.02301 0.06277 0.06879 0.08084 0.08813 0.09296 0.09457 0.09792 0.10838 0.11178 0.11830 0.12254 0.12619 0.12894 0.13236 0.13557 0.14185 0.14510 0.15342 0.15542 0.16641 0.16738 0.17602 0.18845 0.19085 0.20058 0.20489 0.20834 0.20940 0.21711 0.22140 0.22688 0.22928 0.23604 0.23923 0.24529 0.24782 0.25444 0.25640 0.25659 0.26811 0.27255 0.27462 0.27981 0.28143 0.29664 0.29828 0.30056 0.30731 0.31285 0.32165 0.32483 0.33364 0.33549 0.34184 0.34571 0.34674 0.34931 0.35271 0.35783 0.36299 0.36481 0.36944 0.37099 0.37835 0.38214 0.38734 0.39421 0.39581 0.39996 0.40133 0.41036 0.41133 0.41284 0.41542 0.41732 0.42291 0.42832 0.43352 0.43579 0.44152 0.44629 0.45394 0.45812 0.45932 0.46564 0.47115 0.49533 0.50432 0.50737 0.51047 0.52413 0.54211 0.54314 0.55059 0.55845 0.56254 0.57552 0.57766 0.58523 0.60475 0.60985 0.61881 0.62750 0.63417 0.63954 0.66179 0.67441 0.68875 0.68979 0.69089 0.71880 0.73560 0.73787 0.75046 0.76476 0.77092 0.77826 0.78722 0.82581 0.83320 0.84786 0.89266 0.90266 0.91473 0.91638 0.93635 0.94566 0.95066 0.95682 0.96082 0.96942 0.98152 0.99713 1.01090 1.02494 1.02902 1.02999 1.04649 1.05414 1.06857 1.08198 1.08929 1.10781 1.12354 1.13174 1.13590 1.14848 1.15383 1.17344 1.17813 1.19064 1.19708 1.21963 1.24792 1.28554 1.30165 1.32141 1.35865 1.38090 1.40214 1.43088 1.44730 1.45455 1.55427 1.67921 1.76591 22.24242 22.29724 22.44887 22.51108 22.51193 22.54871 22.56197 22.56543 22.58220 22.61717 22.62517 22.63802 22.67296 22.67586 22.68362 22.69228 22.74067 22.74894 22.75668 22.78750 22.79800 31.43063 31.53518 41.53897 41.55782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.404340 -0.307701 0.060710 -0.411747 -0.445542 -0.551540 -0.546468 0.311000 0.296814 -0.565778 -0.428537 0.482335 -0.402253 -0.399991 0.399563 0.439020 0.168423 -0.547561 -0.586664 0.112756 -0.426196 -0.411504 0.238740 -0.249346 -0.234294 0.226281 0.220104 0.229567 0.234140 0.229974 0.228555 0.292580 0.242176 0.221545 0.203594 0.196987 0.263675 0.236964 0.245849 0.291974 0.230250 0.229766 0.386120 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N C C C C C C C C C C C C C C C C C C C C C -0.018220 -0.307701 0.060710 -0.119774 0.000844 -0.087833 -0.087938 0.311000 0.296814 -0.273198 -0.186361 0.482335 -0.180708 -0.196397 0.399563 0.439020 0.168423 -0.350574 -0.322990 0.112756 -0.189232 -0.165655 0.238740 -0.019096 -0.004528 0.00000 9.18212936e-01 -2.24986031e+00 -3.09953535e-02 5.64120319e+02 1.05244082e+01 2.75636416e+02 -1.92809841e+00 -1.11242746e+00 1.07429955e+02 -6.2445 -3.9219 -0.0006 0.0007 0.0011 4.1764 10.4967 21.9884 29.2851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3724 21.9640 29.2117 50.2327 86.4967 92.6539 106.4592 132.2597 153.4563 191.1741 193.9082 210.3998 228.0925 238.0431 263.5022 305.2340 323.3558 351.5340 358.5448 390.3792 402.2247 420.4554 432.5781 434.3656 467.0457 481.5581 530.3474 536.9233 556.7547 571.3772 592.2932 608.9699 620.1376 621.3193 623.1392 641.2730 714.5696 724.6367 744.4418 746.7842 756.4847 771.5495 777.8022 795.9453 825.4423 845.2082 850.2831 866.8833 876.8961 880.6090 899.6857 907.3048 911.5398 913.3429 930.2896 939.8653 952.9419 962.5117 963.2601 989.9648 1014.4129 1018.7401 1021.2874 1049.2876 1088.9255 1094.3893 1127.8080 1135.4703 1155.2209 1166.4242 1171.9763 1179.3372 1200.8227 1214.3128 1227.1517 1231.3644 1250.2772 1261.7359 1281.8835 1284.5348 1291.9930 1295.6038 1313.3416 1317.2705 1338.1362 1364.9349 1390.3753 1414.6839 1432.4961 1436.0394 1441.0075 1456.2824 1458.3758 1459.0660 1478.3163 1485.8983 1514.7010 1529.2696 1559.9061 1565.5948 1573.9971 1592.3920 1623.7684 1624.4704 1658.6929 2862.8506 2955.3940 2970.1852 2977.6365 3006.5200 3045.4473 3053.5060 3079.9329 3102.2569 3113.7215 3117.2622 3128.2747 3141.2234 3145.4203 3150.7838 3159.7882 3164.0511 3406.8018 4.2970 5.3155 5.6869 4.2042 5.8604 5.6651 4.6124 5.1714 2.5580 3.2915 5.1579 2.7754 5.4856 4.0374 3.2198 4.8683 5.1919 5.6633 3.5139 5.8698 6.5574 3.4099 4.8082 3.8999 2.4979 5.6772 4.6677 3.6401 3.4043 3.3435 6.6398 2.8456 1.9476 3.6649 3.1771 5.3623 2.7779 6.3822 3.4877 3.0740 1.5463 2.3703 4.8163 4.3800 1.3931 1.4093 2.3135 4.1265 1.4922 1.6194 1.3760 5.2655 1.4635 2.3754 1.3941 1.4709 2.9212 1.4029 1.4643 1.3429 5.0560 2.3129 2.4581 1.6896 4.2039 2.6268 1.2979 1.7261 1.6026 1.2604 1.1015 1.4893 1.5540 1.4245 2.3173 1.5858 1.8520 1.2419 2.2805 2.1146 1.3812 2.5256 1.6203 1.6138 2.0286 2.7808 3.7480 3.6270 4.1164 3.3300 4.2069 1.1216 1.1918 2.4964 1.1064 2.5062 3.6873 1.9446 4.7750 6.9832 5.0991 5.4326 5.6272 6.4184 5.1669 1.0698 1.0867 1.0660 1.0661 1.0644 1.0946 1.0946 1.1040 1.0897 1.0876 1.0875 1.0874 1.0962 1.0949 1.0929 1.0921 1.1001 1.0749 0.0003 0.0015 0.0029 0.0063 0.0258 0.0287 0.0308 0.0533 0.0355 0.0709 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